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. 2019 Aug;40(8):550-551.
doi: 10.1016/j.tips.2019.06.005. Epub 2019 Jul 3.

Artificial Intelligence: A Novel Approach for Drug Discovery

Óscar Díaz  1 , James A R Dalton  1 , Jesús Giraldo  2
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Artificial Intelligence: A Novel Approach for Drug Discovery

Óscar Díaz et al. Trends Pharmacol Sci. 2019 Aug.

Abstract

Molecular dynamics (MD) simulations can mechanistically explain receptor function. However, the enormous data sets that they may imply can be a hurdle. Plante and colleagues (Molecules, 2019) recently described a machine learning approach to the analysis of MD simulations. The approach successfully classified ligands and identified functional receptor motifs and thus it seems promising for mechanism-based drug discovery.

Keywords: GPCR; agonist; biased signaling; drug design; machine learning; molecular dynamics.

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